CID 53185

Brn 2303921

Structural Information

Molecular Formula
C17H16O6
SMILES
COC1=CC=C(C=C1)C(=O)C2=C(C=C(C=C2)OC)OCC(=O)O
InChI
InChI=1S/C17H16O6/c1-21-12-5-3-11(4-6-12)17(20)14-8-7-13(22-2)9-15(14)23-10-16(18)19/h3-9H,10H2,1-2H3,(H,18,19)
InChIKey
VBRKMPXAGKGMJP-UHFFFAOYSA-N
Compound name
2-[5-methoxy-2-(4-methoxybenzoyl)phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.0947 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.101976 169.1
[M+Na]+ 339.083918 176.0
[M-H]- 315.087424 174.8
[M+NH4]+ 334.128523 182.5
[M+K]+ 355.057858 174.4
[M+H-H2O]+ 299.091960 161.1
[M+HCOO]- 361.092901 190.5
[M+CH3COO]- 375.108551 204.7
[M+Na-2H]- 337.069366 170.9
[M]+ 316.09415142 174.5
[M]- 316.09524858 174.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.